3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid

C19H18O3 — CID 71562638

IUPAC3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
SMILESCOCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C19H18O3/c1-22-14-18-5-3-2-4-17(18)12-10-15-6-8-16(9-7-15)11-13-19(20)21/h2-9H,11,13-14H2,1H3,(H,20,21)
InChIKeyDBVOABRZGMEPAH-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.25
Rot. Bonds5

About 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid

3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid (PubChem CID 71562638) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
PubChem CID71562638
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
SMILESCOCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C19H18O3/c1-22-14-18-5-3-2-4-17(18)12-10-15-6-8-16(9-7-15)11-13-19(20)21/h2-9H,11,13-14H2,1H3,(H,20,21)
InChIKeyDBVOABRZGMEPAH-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-[2-(methoxymethyl)phenyl]ethynyl]benzene
CID 139455003
3-[3-chloro-4-(methoxymethyl)phenyl]propanoic acid
CID 117329480
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-(3-methoxybutyl)phenyl]propanoic acid
CID 117114845
3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
lanthanum;3-phenylpropanoic acid
CID 174887955
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
3-[4-[2-(3-nitro-2-pyridinyl)ethynyl]phenyl]propanoic acid
CID 54757515
3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
CID 117435039
[3-[2-(methoxymethyl)phenyl]-1-phenylprop-2-ynyl] acetate
CID 102032197
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid (CID 71562638) is 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid is COCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
The InChIKey is DBVOABRZGMEPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-22-14-18-5-3-2-4-17(18)12-10-15-6-8-16(9-7-15)11-13-19(20)21/h2-9H,11,13-14H2,1H3,(H,20,21).
What are the key properties of 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid?
3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(methoxymethyl)phenyl]ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 71562638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).